Project name: fad51ff873b941b

Chain sequence(s)	A: MSHHHHHHSGAVEPPESEWDAMEKKKMEIYNKGMEEYREWLKKNPDMSEEEKRKKSREILEKIREERHKEFHEVMSKYGWINS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:35)

• Minimal score value: -5.1916
• Maximal score value: 0.6142
• Average score: -2.5657
• Total score value: -212.9506

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	M	A	0.5411
2	S	A	-0.6255
3	H	A	-1.7498
4	H	A	-2.3452
5	H	A	-2.7826
6	H	A	-2.7765
7	H	A	-2.5898
8	H	A	-2.1948
9	S	A	-1.1277
10	G	A	-0.7139
11	A	A	-0.0276
12	V	A	0.6142
13	E	A	-1.1911
14	P	A	0.0000
15	P	A	-1.5770
16	E	A	-2.7323
17	S	A	-2.0607
18	E	A	-2.2194
19	W	A	-2.3964
20	D	A	-3.6105
21	A	A	-2.6343
22	M	A	0.0000
23	E	A	-3.7340
24	K	A	-3.6350
25	K	A	-3.2683
26	K	A	-3.1109
27	M	A	-1.8586
28	E	A	-2.6055
29	I	A	0.0000
30	Y	A	-1.9669
31	N	A	-2.4574
32	K	A	-3.3996
33	G	A	-3.1664
34	M	A	-2.5302
35	E	A	-4.1025
36	E	A	-4.0229
37	Y	A	-3.1744
38	R	A	-3.7343
39	E	A	-3.9198
40	W	A	-2.7698
41	L	A	-2.7025
42	K	A	-3.6235
43	K	A	-3.2727
44	N	A	-2.5528
45	P	A	-2.0783
46	D	A	-2.6065
47	M	A	-2.1617
48	S	A	-2.7830
49	E	A	-4.1094
50	E	A	-4.3866
51	E	A	-4.1506
52	K	A	-4.2278
53	R	A	-5.1172
54	K	A	-5.0310
55	K	A	-3.8547
56	S	A	-3.5609
57	R	A	-4.4769
58	E	A	-4.4866
59	I	A	0.0000
60	L	A	-2.8236
61	E	A	-4.4687
62	K	A	-4.6090
63	I	A	0.0000
64	R	A	-4.8812
65	E	A	-5.1916
66	E	A	-4.7444
67	R	A	-4.5217
68	H	A	-4.2045
69	K	A	-4.2738
70	E	A	-3.4288
71	F	A	-2.0269
72	H	A	-2.5678
73	E	A	-3.0285
74	V	A	0.0000
75	M	A	-1.0853
76	S	A	-1.6086
77	K	A	-1.9834
78	Y	A	-0.9216
79	G	A	-0.8534
80	W	A	-0.0323
81	I	A	-0.3829
82	N	A	-1.2723
83	S	A	-1.2013